3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde

C22H23FN2O3 — CID 163230160

IUPAC3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
SMILESO=Cc1cc(C(=O)N2CCC(c3ccc(N4CCCC4)cc3)C2)cc(F)c1O
InChIInChI=1S/C22H23FN2O3/c23-20-12-17(11-18(14-26)21(20)27)22(28)25-10-7-16(13-25)15-3-5-19(6-4-15)24-8-1-2-9-24/h3-6,11-12,14,16,27H,1-2,7-10,13H2
InChIKeyYMEXYFPTOANDTG-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.57
Rot. Bonds4

About 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde

3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde (PubChem CID 163230160) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
PubChem CID163230160
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
SMILESO=Cc1cc(C(=O)N2CCC(c3ccc(N4CCCC4)cc3)C2)cc(F)c1O
InChIInChI=1S/C22H23FN2O3/c23-20-12-17(11-18(14-26)21(20)27)22(28)25-10-7-16(13-25)15-3-5-19(6-4-15)24-8-1-2-9-24/h3-6,11-12,14,16,27H,1-2,7-10,13H2
InChIKeyYMEXYFPTOANDTG-UHFFFAOYSA-N
XLogP3.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
CID 163230423
[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
CID 163230013
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde
CID 163230266
3-fluoro-2-hydroxy-5-(6-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)benzaldehyde
CID 163230030
3-fluoro-2-hydroxy-5-[(2S,3S)-3-methyl-2-(3-pyrrolidin-1-ylphenyl)morpholine-4-carbonyl]benzaldehyde
CID 170688087
5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde
CID 155157452
4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95725573
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)imidazol-1-yl]benzaldehyde
CID 155143622
4-[3-(4-fluorophenyl)azepane-1-carbonyl]-6-hydroxy-1H-pyridin-2-one
CID 121146340
(3-fluoro-4-hydroxyphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 146427603

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde (CID 163230160) is 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde is O=Cc1cc(C(=O)N2CCC(c3ccc(N4CCCC4)cc3)C2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde?
The InChIKey is YMEXYFPTOANDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c23-20-12-17(11-18(14-26)21(20)27)22(28)25-10-7-16(13-25)15-3-5-19(6-4-15)24-8-1-2-9-24/h3-6,11-12,14,16,27H,1-2,7-10,13H2.
What are the key properties of 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde?
3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde has a molecular weight of 382.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde is sourced from PubChem (CID 163230160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).